(2R,3S,4S,5S,6R)-2-hexylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol

C12H24O7S — CID 46894459

IUPAC(2R,3S,4S,5S,6R)-2-hexylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCS(=O)(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H24O7S/c1-2-3-4-5-6-20(17,18)12-11(16)10(15)9(14)8(7-13)19-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11+,12-/m1/s1
InChIKeySROORBDBUHCJSN-LDMBFOFVSA-N
MW312.38 g/mol
LogP-1.22
Rot. Bonds7

About (2R,3S,4S,5S,6R)-2-hexylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-hexylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46894459) has the molecular formula C12H24O7S and a molecular weight of 312.38 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-hexylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-hexylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46894459
Molecular FormulaC12H24O7S
Molecular Weight312.38 g/mol
Exact Mass312.12
IUPAC Name(2R,3S,4S,5S,6R)-2-hexylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCS(=O)(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H24O7S/c1-2-3-4-5-6-20(17,18)12-11(16)10(15)9(14)8(7-13)19-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11+,12-/m1/s1
InChIKeySROORBDBUHCJSN-LDMBFOFVSA-N
XLogP-1.22
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5R)-2-dodecylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 42632361
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate
CID 101464980
(2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56610735
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methylsulfonyloxane-3,4,5-triol
CID 70361694
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-pentadecoxyoxane-3,4,5-triol
CID 68555640
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-hexylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-hexylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46894459) is (2R,3S,4S,5S,6R)-2-hexylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-hexylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-hexylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCS(=O)(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-hexylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SROORBDBUHCJSN-LDMBFOFVSA-N. The full InChI is InChI=1S/C12H24O7S/c1-2-3-4-5-6-20(17,18)12-11(16)10(15)9(14)8(7-13)19-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11+,12-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-hexylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-hexylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 312.38 g/mol, XLogP of -1.22, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-hexylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46894459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).